1. Molecular Simulation of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube−Polymer Interfaces
- Author
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Attila Caglar, S. J. V. Frankland, Michael Griebel, and Donald W. Brenner
- Subjects
chemistry.chemical_classification ,Nanotube ,Materials science ,Fullerene ,Young's modulus ,Polymer ,Carbon nanotube ,Surfaces, Coatings and Films ,law.invention ,Amorphous solid ,Carbon nanotube metal matrix composites ,Condensed Matter::Materials Science ,Molecular dynamics ,symbols.namesake ,chemistry ,law ,Materials Chemistry ,symbols ,Physical and Theoretical Chemistry ,Composite material - Abstract
The influence of chemical cross-links between a single-walled fullerene nanotube and a polymer matrix on the matrix−nanotube shear strength has been studied using molecular dynamics simulations. A (10,10) nanotube embedded in either a crystalline or amorphous polyethylene matrix is used as a model for a nonbonded interface (in the absence of cross-links). The simulations predict that shear strengths and critical lengths required for load transfer can be enhanced and decreased, respectively, by over an order of magnitude with the formation of cross-links involving less than 1% of the nanotube carbon atoms. At this level of chemical functionalization, calculations also predict that there is a negligible change in tensile modulus for a (10,10) nanotube.
- Published
- 2002
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